6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile

C12H15N5O2 — CID 103472204

IUPAC6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c13-8-10-11(17(18)19)4-5-12(16-10)15-7-1-6-14-9-2-3-9/h4-5,9,14H,1-3,6-7H2,(H,15,16)
InChIKeySEVIHHJYZOEZCB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds7

About 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile

6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472204) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103472204
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCNC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c13-8-10-11(17(18)19)4-5-12(16-10)15-7-1-6-14-9-2-3-9/h4-5,9,14H,1-3,6-7H2,(H,15,16)
InChIKeySEVIHHJYZOEZCB-UHFFFAOYSA-N
XLogP1.42
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
CID 103577984
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
6-[2-[cyclopropyl(ethyl)amino]ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578006
6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578069
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
CID 103472537
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
CID 103471500
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
3-nitro-6-(2-pyridin-3-ylethylamino)pyridine-2-carbonitrile
CID 103471291

Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile (CID 103472204) is 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCCCNC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is SEVIHHJYZOEZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-8-10-11(17(18)19)4-5-12(16-10)15-7-1-6-14-9-2-3-9/h4-5,9,14H,1-3,6-7H2,(H,15,16).
What are the key properties of 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile?
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).