3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine

C13H15N5O2 — CID 50853900

IUPAC3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
SMILESCC(C)n1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O2/c1-10(2)17-7-5-11(9-17)8-15-16-13-12(18(19)20)4-3-6-14-13/h3-10H,1-2H3,(H,14,16)/b15-8-
InChIKeyNFKTYRNVEJYYMV-NVNXTCNLSA-N
MW273.30 g/mol
LogP2.82
Rot. Bonds5

About 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine

3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine (PubChem CID 50853900) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
PubChem CID50853900
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
SMILESCC(C)n1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O2/c1-10(2)17-7-5-11(9-17)8-15-16-13-12(18(19)20)4-3-6-14-13/h3-10H,1-2H3,(H,14,16)/b15-8-
InChIKeyNFKTYRNVEJYYMV-NVNXTCNLSA-N
XLogP2.82
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 50855454
N-[(Z)-furan-3-ylmethylideneamino]-3-nitropyridin-2-amine
CID 126100579
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126124527
3-nitro-N-[(Z)-thiophen-3-ylmethylideneamino]pyridin-2-amine
CID 126111430
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126105865
3-nitro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
CID 2740940
N-[(Z)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126108928
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786
N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126072265

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine?
The IUPAC name of 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine (CID 50853900) is 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine?
The canonical SMILES for 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine is CC(C)n1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine?
The InChIKey is NFKTYRNVEJYYMV-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-10(2)17-7-5-11(9-17)8-15-16-13-12(18(19)20)4-3-6-14-13/h3-10H,1-2H3,(H,14,16)/b15-8-.
What are the key properties of 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine?
3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine has a molecular weight of 273.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine is sourced from PubChem (CID 50853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).