N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine

C16H15N5O4 — CID 6031902

IUPACN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N5O4/c1-24-14-8-15(25-2)13(21(22)23)7-10(14)9-17-20-16-18-11-5-3-4-6-12(11)19-16/h3-9H,1-2H3,(H2,18,19,20)/b17-9-
InChIKeyILXRAKJQQMMKQI-MFOYZWKCSA-N
MW341.33 g/mol
LogP2.93
Rot. Bonds6

About N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 6031902) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID6031902
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC NameN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N5O4/c1-24-14-8-15(25-2)13(21(22)23)7-10(14)9-17-20-16-18-11-5-3-4-6-12(11)19-16/h3-9H,1-2H3,(H2,18,19,20)/b17-9-
InChIKeyILXRAKJQQMMKQI-MFOYZWKCSA-N
XLogP2.93
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
N-[(4,8-dimethoxynaphthalen-1-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 3712194
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(2,5-dimethoxy-4-nitrophenyl)methylideneamino]aniline
CID 169384053
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 6031902) is N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine is COc1cc(OC)c([N+](=O)[O-])cc1/C=N\Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is ILXRAKJQQMMKQI-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-24-14-8-15(25-2)13(21(22)23)7-10(14)9-17-20-16-18-11-5-3-4-6-12(11)19-16/h3-9H,1-2H3,(H2,18,19,20)/b17-9-.
What are the key properties of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 341.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 6031902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).