N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine

C17H15N5O3 — CID 50855454

IUPACN-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCOc1ccc(-n2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N5O3/c1-25-15-6-4-14(5-7-15)21-10-8-13(12-21)11-19-20-17-16(22(23)24)3-2-9-18-17/h2-12H,1H3,(H,18,20)/b19-11-
InChIKeyHSFWTUJHJGWBFY-ODLFYWEKSA-N
MW337.34 g/mol
LogP3.24
Rot. Bonds6

About N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 50855454) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID50855454
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC NameN-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCOc1ccc(-n2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15N5O3/c1-25-15-6-4-14(5-7-15)21-10-8-13(12-21)11-19-20-17-16(22(23)24)3-2-9-18-17/h2-12H,1H3,(H,18,20)/b19-11-
InChIKeyHSFWTUJHJGWBFY-ODLFYWEKSA-N
XLogP3.24
TPSA94.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50853900
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135642188
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
N-[(Z)-(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126074341
3-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 126097786
3-nitro-N-[(Z)-thiophen-3-ylmethylideneamino]pyridin-2-amine
CID 126111430
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126101162
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 50855494
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine (CID 50855454) is N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine is COc1ccc(-n2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is HSFWTUJHJGWBFY-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-25-15-6-4-14(5-7-15)21-10-8-13(12-21)11-19-20-17-16(22(23)24)3-2-9-18-17/h2-12H,1H3,(H,18,20)/b19-11-.
What are the key properties of N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 337.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 50855454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).