methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate

C11H13ClN2O2 — CID 169364915

IUPACmethyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C(/N)CCl)c(C)c1
InChIInChI=1S/C11H13ClN2O2/c1-7-5-8(11(15)16-2)3-4-9(7)14-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyVJVDCUKCAZODFQ-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.01
Rot. Bonds3

About methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate

methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate (PubChem CID 169364915) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
PubChem CID169364915
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namemethyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/N=C(/N)CCl)c(C)c1
InChIInChI=1S/C11H13ClN2O2/c1-7-5-8(11(15)16-2)3-4-9(7)14-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeyVJVDCUKCAZODFQ-UHFFFAOYSA-N
XLogP2.01
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
CID 169366016
2-chloro-N'-(2,4-dimethylphenyl)ethanimidamide
CID 169365317
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
methyl 4-[[(4-fluorophenyl)-hydrazinylmethylidene]amino]-3-methylbenzoate
CID 130385959
methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
CID 169365406
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
propan-2-yl 3-[(1-amino-2-chloroethylidene)amino]-4-chlorobenzoate
CID 169365902
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
CID 169366359
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate (CID 169364915) is methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate is COC(=O)c1ccc(/N=C(/N)CCl)c(C)c1.
What is the InChIKey of methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate?
The InChIKey is VJVDCUKCAZODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7-5-8(11(15)16-2)3-4-9(7)14-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,14).
What are the key properties of methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate?
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate is sourced from PubChem (CID 169364915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).