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

C17H15N5O2 — CID 126072265

IUPACN-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2/c1-13-5-2-6-14(11-13)21-10-4-7-15(21)12-19-20-17-16(22(23)24)8-3-9-18-17/h2-12H,1H3,(H,18,20)/b19-12-
InChIKeyNYINWPGLYISVKI-UNOMPAQXSA-N
MW321.34 g/mol
LogP3.53
Rot. Bonds5

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

N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126072265) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID126072265
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC NameN-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2/c1-13-5-2-6-14(11-13)21-10-4-7-15(21)12-19-20-17-16(22(23)24)8-3-9-18-17/h2-12H,1H3,(H,18,20)/b19-12-
InChIKeyNYINWPGLYISVKI-UNOMPAQXSA-N
XLogP3.53
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126081987
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126124527
N-[(Z)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126110373
N-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5178741
N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126103928
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126105865
3-nitro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50853900
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126107569
N-[(Z)-furan-3-ylmethylideneamino]-3-nitropyridin-2-amine
CID 126100579
N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]quinolin-8-amine
CID 40532923
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine (CID 126072265) is N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine is Cc1cccc(-n2cccc2/C=N\Nc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is NYINWPGLYISVKI-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-13-5-2-6-14(11-13)21-10-4-7-15(21)12-19-20-17-16(22(23)24)8-3-9-18-17/h2-12H,1H3,(H,18,20)/b19-12-.
What are the key properties of N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine?
N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 321.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).