3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid

C12H12N4O4 — CID 103470081

IUPAC3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
SMILESN#Cc1cnc(NC(CC(=O)O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c13-5-7-3-10(16(19)20)12(14-6-7)15-9(4-11(17)18)8-1-2-8/h3,6,8-9H,1-2,4H2,(H,14,15)(H,17,18)
InChIKeyMRCKEPFVGIDICS-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.53
Rot. Bonds6

About 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid

3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 103470081) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
PubChem CID103470081
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
SMILESN#Cc1cnc(NC(CC(=O)O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4/c13-5-7-3-10(16(19)20)12(14-6-7)15-9(4-11(17)18)8-1-2-8/h3,6,8-9H,1-2,4H2,(H,14,15)(H,17,18)
InChIKeyMRCKEPFVGIDICS-UHFFFAOYSA-N
XLogP1.53
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
5-nitro-6-(oxetan-2-ylmethylamino)pyridine-3-carbonitrile
CID 170428144
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 103469988
6-[(4,4-dimethylcyclohexyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471718
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
5-nitro-6-[(2-oxopiperidin-3-yl)amino]pyridine-3-carbonitrile
CID 103471557
2-[1-(5-cyano-3-nitro-2-pyridinyl)azetidin-3-yl]acetic acid
CID 103469970

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid (CID 103470081) is 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid is N#Cc1cnc(NC(CC(=O)O)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is MRCKEPFVGIDICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-5-7-3-10(16(19)20)12(14-6-7)15-9(4-11(17)18)8-1-2-8/h3,6,8-9H,1-2,4H2,(H,14,15)(H,17,18).
What are the key properties of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid?
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 103470081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).