methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate

C9H8ClN3O4 — CID 909430

IUPACmethyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O4/c1-17-9(14)12-11-5-6-2-3-7(10)8(4-6)13(15)16/h2-5H,1H3,(H,12,14)
InChIKeyMNLYIJWSKAZABS-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.94
Rot. Bonds3

About methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate

methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate (PubChem CID 909430) has the molecular formula C9H8ClN3O4 and a molecular weight of 257.63 g/mol. Its IUPAC name is methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
PubChem CID909430
Molecular FormulaC9H8ClN3O4
Molecular Weight257.63 g/mol
Exact Mass257.02
IUPAC Namemethyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O4/c1-17-9(14)12-11-5-6-2-3-7(10)8(4-6)13(15)16/h2-5H,1H3,(H,12,14)
InChIKeyMNLYIJWSKAZABS-UHFFFAOYSA-N
XLogP1.94
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 126105215
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110505397
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 764254

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate (CID 909430) is methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate is COC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate?
The InChIKey is MNLYIJWSKAZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4/c1-17-9(14)12-11-5-6-2-3-7(10)8(4-6)13(15)16/h2-5H,1H3,(H,12,14).
What are the key properties of methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate?
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate has a molecular weight of 257.63 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 909430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).