2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C15H16ClN3O6 — CID 8989928

IUPAC2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C15H16ClN3O6/c1-24-11-5-8(4-10(16)13(11)25-7-12(20)21)6-17-19-15(23)14(22)18-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-6-
InChIKeyHSMMPVQMBYGWHA-FMQZQXMHSA-N
MW369.76 g/mol
LogP0.54
Rot. Bonds7

About 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 8989928) has the molecular formula C15H16ClN3O6 and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
PubChem CID8989928
Molecular FormulaC15H16ClN3O6
Molecular Weight369.76 g/mol
Exact Mass369.07
IUPAC Name2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C15H16ClN3O6/c1-24-11-5-8(4-10(16)13(11)25-7-12(20)21)6-17-19-15(23)14(22)18-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-6-
InChIKeyHSMMPVQMBYGWHA-FMQZQXMHSA-N
XLogP0.54
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide
CID 126258986
2-[2-chloro-4-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126385152
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 8989926
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
2-[4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 8990084
N'-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-cyclopropyloxamide
CID 8931721
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
2-[2-chloro-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetic acid
CID 126270328
2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19061289
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
2-[2,6-dichloro-4-[(Z)-[[2-oxo-2-(propan-2-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990106

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 8989928) is 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is HSMMPVQMBYGWHA-FMQZQXMHSA-N. The full InChI is InChI=1S/C15H16ClN3O6/c1-24-11-5-8(4-10(16)13(11)25-7-12(20)21)6-17-19-15(23)14(22)18-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b17-6-.
What are the key properties of 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?
2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 369.76 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 8989928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).