ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate

C10H10ClN3O5 — CID 4266436

IUPACethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H10ClN3O5/c1-2-19-10(16)13-12-5-6-3-7(11)4-8(9(6)15)14(17)18/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyIMMNOSJEBFRFIK-UHFFFAOYSA-N
MW287.66 g/mol
LogP2.03
Rot. Bonds4

About ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate

ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate (PubChem CID 4266436) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
PubChem CID4266436
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Nameethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H10ClN3O5/c1-2-19-10(16)13-12-5-6-3-7(11)4-8(9(6)15)14(17)18/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyIMMNOSJEBFRFIK-UHFFFAOYSA-N
XLogP2.03
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
CID 135796396
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135716129
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 135644017
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate (CID 4266436) is ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate is CCOC(=O)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
The InChIKey is IMMNOSJEBFRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c1-2-19-10(16)13-12-5-6-3-7(11)4-8(9(6)15)14(17)18/h3-5,15H,2H2,1H3,(H,13,16).
What are the key properties of ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate?
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate has a molecular weight of 287.66 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 4266436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).