1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid

C12H11N3O4 — CID 115499973

IUPAC1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1cc(NCC2(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c13-6-8-5-9(1-2-10(8)15(18)19)14-7-12(3-4-12)11(16)17/h1-2,5,14H,3-4,7H2,(H,16,17)
InChIKeyHTRKGEFPWSGCRR-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.74
Rot. Bonds5

About 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid

1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115499973) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115499973
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1cc(NCC2(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c13-6-8-5-9(1-2-10(8)15(18)19)14-7-12(3-4-12)11(16)17/h1-2,5,14H,3-4,7H2,(H,16,17)
InChIKeyHTRKGEFPWSGCRR-UHFFFAOYSA-N
XLogP1.74
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid (CID 115499973) is 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid is N#Cc1cc(NCC2(C(=O)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HTRKGEFPWSGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c13-6-8-5-9(1-2-10(8)15(18)19)14-7-12(3-4-12)11(16)17/h1-2,5,14H,3-4,7H2,(H,16,17).
What are the key properties of 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115499973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).