2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide

C18H20ClN5O7 — CID 87642861

IUPAC2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide
SMILESO=C(CCl)Nc1cccc([N+](=O)[O-])c1.O=C(CNc1cccc([N+](=O)[O-])c1)NCCO
InChIInChI=1S/C10H13N3O4.C8H7ClN2O3/c14-5-4-11-10(15)7-12-8-2-1-3-9(6-8)13(16)17;9-5-8(12)10-6-2-1-3-7(4-6)11(13)14/h1-3,6,12,14H,4-5,7H2,(H,11,15);1-4H,5H2,(H,10,12)
InChIKeyNPFBRZINLPLQTA-UHFFFAOYSA-N
MW453.84 g/mol
LogP1.89
Rot. Bonds9

About 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide

2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide (PubChem CID 87642861) has the molecular formula C18H20ClN5O7 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide
PubChem CID87642861
Molecular FormulaC18H20ClN5O7
Molecular Weight453.84 g/mol
Exact Mass453.11
IUPAC Name2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide
SMILESO=C(CCl)Nc1cccc([N+](=O)[O-])c1.O=C(CNc1cccc([N+](=O)[O-])c1)NCCO
InChIInChI=1S/C10H13N3O4.C8H7ClN2O3/c14-5-4-11-10(15)7-12-8-2-1-3-9(6-8)13(16)17;9-5-8(12)10-6-2-1-3-7(4-6)11(13)14/h1-3,6,12,14H,4-5,7H2,(H,11,15);1-4H,5H2,(H,10,12)
InChIKeyNPFBRZINLPLQTA-UHFFFAOYSA-N
XLogP1.89
TPSA176.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646
N-(3-fluoro-4-methylphenyl)-2-(3-nitroanilino)acetamide
CID 8933282
N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
CID 129082384
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-(3-nitroanilino)propan-2-one
CID 141021170
3-(3-nitroanilino)propan-1-ol
CID 13409919
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
CID 9274168
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
N-(5-chloro-2-fluorophenyl)-2-(3-nitroanilino)acetamide
CID 17419612
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(3-nitrophenyl)acetamide
CID 9100299
N-(4-chloro-2-fluorophenyl)-2-(3-nitroanilino)acetamide
CID 9081448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide?
The IUPAC name of 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide (CID 87642861) is 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide.
What is the SMILES notation for 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide?
The canonical SMILES for 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide is O=C(CCl)Nc1cccc([N+](=O)[O-])c1.O=C(CNc1cccc([N+](=O)[O-])c1)NCCO.
What is the InChIKey of 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide?
The InChIKey is NPFBRZINLPLQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4.C8H7ClN2O3/c14-5-4-11-10(15)7-12-8-2-1-3-9(6-8)13(16)17;9-5-8(12)10-6-2-1-3-7(4-6)11(13)14/h1-3,6,12,14H,4-5,7H2,(H,11,15);1-4H,5H2,(H,10,12).
What are the key properties of 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide?
2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide has a molecular weight of 453.84 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-nitrophenyl)acetamide;N-(2-hydroxyethyl)-2-(3-nitroanilino)acetamide is sourced from PubChem (CID 87642861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).