3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride

C12H12Cl2N2O2 — CID 87302947

IUPAC3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
SMILESO=C(NCc1ccc(C(Cl)=NO)cc1Cl)C1CC1
InChIInChI=1S/C12H12Cl2N2O2/c13-10-5-8(11(14)16-18)3-4-9(10)6-15-12(17)7-1-2-7/h3-5,7,18H,1-2,6H2,(H,15,17)
InChIKeyZCVPOMYVROFUQM-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.74
Rot. Bonds4

About 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride

3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride (PubChem CID 87302947) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride.

Molecular Properties

Compound Name3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
PubChem CID87302947
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
SMILESO=C(NCc1ccc(C(Cl)=NO)cc1Cl)C1CC1
InChIInChI=1S/C12H12Cl2N2O2/c13-10-5-8(11(14)16-18)3-4-9(10)6-15-12(17)7-1-2-7/h3-5,7,18H,1-2,6H2,(H,15,17)
InChIKeyZCVPOMYVROFUQM-UHFFFAOYSA-N
XLogP2.74
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
1-(4-bromobenzoyl)-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 1004020
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
1-(4-chlorobenzoyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 9165314
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N-[(2-chlorophenyl)methyl]thiane-4-carboxamide
CID 110851376
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 126060422
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride?
The IUPAC name of 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride (CID 87302947) is 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride.
What is the SMILES notation for 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride?
The canonical SMILES for 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride is O=C(NCc1ccc(C(Cl)=NO)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride?
The InChIKey is ZCVPOMYVROFUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c13-10-5-8(11(14)16-18)3-4-9(10)6-15-12(17)7-1-2-7/h3-5,7,18H,1-2,6H2,(H,15,17).
What are the key properties of 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride?
3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride has a molecular weight of 287.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride is sourced from PubChem (CID 87302947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).