ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate

C15H15ClN6O4 — CID 169340537

IUPACethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NN=C(C#N)C#N
InChIInChI=1S/C15H15ClN6O4/c1-4-26-15(24)22-21-14(23)12-8(2)10(16)5-11(25-3)13(12)20-19-9(6-17)7-18/h5,20H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDCNHPFRITNMROQ-UHFFFAOYSA-N
MW378.78 g/mol
LogP1.86
Rot. Bonds5

About ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate

ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate (PubChem CID 169340537) has the molecular formula C15H15ClN6O4 and a molecular weight of 378.78 g/mol. Its IUPAC name is ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate
PubChem CID169340537
Molecular FormulaC15H15ClN6O4
Molecular Weight378.78 g/mol
Exact Mass378.08
IUPAC Nameethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NN=C(C#N)C#N
InChIInChI=1S/C15H15ClN6O4/c1-4-26-15(24)22-21-14(23)12-8(2)10(16)5-11(25-3)13(12)20-19-9(6-17)7-18/h5,20H,4H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDCNHPFRITNMROQ-UHFFFAOYSA-N
XLogP1.86
TPSA148.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 168639486
ethyl N-[[5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methoxy-6-methylbenzoyl]amino]carbamate
CID 169363347
2-[[4-bromo-2-(hydroxymethyl)-6-methoxyphenyl]hydrazinylidene]propanedinitrile
CID 169339272
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
ethyl N-(5-bromo-4-chloro-2-methoxyphenyl)carbamate
CID 134113322
ethyl N-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]carbamate
CID 110782966
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339212
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777
2-[(4,6-dibromo-3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337694
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
2-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
CID 169340787

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The IUPAC name of ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate (CID 169340537) is ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The canonical SMILES for ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate is CCOC(=O)NNC(=O)c1c(C)c(Cl)cc(OC)c1NN=C(C#N)C#N.
What is the InChIKey of ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate?
The InChIKey is DCNHPFRITNMROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O4/c1-4-26-15(24)22-21-14(23)12-8(2)10(16)5-11(25-3)13(12)20-19-9(6-17)7-18/h5,20H,4H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate?
ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate has a molecular weight of 378.78 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-3-methoxy-6-methylbenzoyl]amino]carbamate is sourced from PubChem (CID 169340537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).