cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide

C12H12ClN3O4 — CID 95340875

IUPACcis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-6(17)14-9-3-2-7(13)4-10(9)15-12(18)8-5-11(8)16(19)20/h2-4,8,11H,5H2,1H3,(H,14,17)(H,15,18)/t8-,11+/m0/s1
InChIKeyNSBLFSQGQVDZEH-GZMMTYOYSA-N
MW297.70 g/mol
LogP1.90
Rot. Bonds4

About cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide

cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 95340875) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide
PubChem CID95340875
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Namecis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-6(17)14-9-3-2-7(13)4-10(9)15-12(18)8-5-11(8)16(19)20/h2-4,8,11H,5H2,1H3,(H,14,17)(H,15,18)/t8-,11+/m0/s1
InChIKeyNSBLFSQGQVDZEH-GZMMTYOYSA-N
XLogP1.90
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-nitrocyclopropane-1-carboxamide
CID 55773408
methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
CID 71940867
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 55773091
(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928693
N-(2-acetamido-4-chlorophenyl)-2-chloroacetamide
CID 167791626
N-(2-bromo-5-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 81271769
1-N-(2,5-dichlorophenyl)-2-N-(2,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144115
2-[(2,5-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270465
(2S)-N-(2-acetamido-4-chlorophenyl)-2-aminopropanamide;hydrochloride
CID 119310318
methyl 2-(2-acetamido-5-chloroanilino)acetate
CID 60603139
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
4-amino-N-(4-chloro-2-nitrophenyl)oxolane-3-carboxamide
CID 66241218

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide (CID 95340875) is cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide is CC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is NSBLFSQGQVDZEH-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-6(17)14-9-3-2-7(13)4-10(9)15-12(18)8-5-11(8)16(19)20/h2-4,8,11H,5H2,1H3,(H,14,17)(H,15,18)/t8-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide?
cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 297.70 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(2-acetamido-5-chlorophenyl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).