N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine

C16H12BrN5O2 — CID 126026118

IUPACN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2cccc(Br)c2)nc1
InChIInChI=1S/C16H12BrN5O2/c17-12-3-1-4-13(9-12)21-8-2-5-14(21)11-19-20-16-7-6-15(10-18-16)22(23)24/h1-11H,(H,18,20)/b19-11-
InChIKeyZPQNRVCTCCZQND-ODLFYWEKSA-N
MW386.21 g/mol
LogP3.99
Rot. Bonds5

About N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine

N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine (PubChem CID 126026118) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine
PubChem CID126026118
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC NameN-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2cccc(Br)c2)nc1
InChIInChI=1S/C16H12BrN5O2/c17-12-3-1-4-13(9-12)21-8-2-5-14(21)11-19-20-16-7-6-15(10-18-16)22(23)24/h1-11H,(H,18,20)/b19-11-
InChIKeyZPQNRVCTCCZQND-ODLFYWEKSA-N
XLogP3.99
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.99
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-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
5-nitro-N-[(Z)-(1-phenylpyrrol-3-yl)methylideneamino]pyridin-2-amine
CID 50854673
N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]quinolin-8-amine
CID 40532923
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126072265
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
5-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridin-2-amine
CID 135810238
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 4045024
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine (CID 126026118) is N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2cccc(Br)c2)nc1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is ZPQNRVCTCCZQND-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c17-12-3-1-4-13(9-12)21-8-2-5-14(21)11-19-20-16-7-6-15(10-18-16)22(23)24/h1-11H,(H,18,20)/b19-11-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine?
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 386.21 g/mol, XLogP of 3.99, 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-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 126026118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).