3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide

C12H15N5O3 — CID 115697003

IUPAC3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8(2)16-10(18)4-6-15-12-11(17(19)20)9(7-13)3-5-14-12/h3,5,8H,4,6H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyCFMABTHXMLFNRD-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.19
Rot. Bonds6

About 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide

3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide (PubChem CID 115697003) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
PubChem CID115697003
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8(2)16-10(18)4-6-15-12-11(17(19)20)9(7-13)3-5-14-12/h3,5,8H,4,6H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyCFMABTHXMLFNRD-UHFFFAOYSA-N
XLogP1.19
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide (CID 115697003) is 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is CFMABTHXMLFNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-8(2)16-10(18)4-6-15-12-11(17(19)20)9(7-13)3-5-14-12/h3,5,8H,4,6H2,1-2H3,(H,14,15)(H,16,18).
What are the key properties of 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide?
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 277.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115697003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).