N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine

C16H13F2N5O3 — CID 6298016

IUPACN-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
SMILESCn1c(N/N=C\c2cc([N+](=O)[O-])ccc2OC(F)F)nc2ccccc21
InChIInChI=1S/C16H13F2N5O3/c1-22-13-5-3-2-4-12(13)20-16(22)21-19-9-10-8-11(23(24)25)6-7-14(10)26-15(17)18/h2-9,15H,1H3,(H,20,21)/b19-9-
InChIKeyHOGNZVZTZCTNNN-OCKHKDLRSA-N
MW361.31 g/mol
LogP3.53
Rot. Bonds6

About N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine

N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine (PubChem CID 6298016) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
PubChem CID6298016
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC NameN-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine
SMILESCn1c(N/N=C\c2cc([N+](=O)[O-])ccc2OC(F)F)nc2ccccc21
InChIInChI=1S/C16H13F2N5O3/c1-22-13-5-3-2-4-12(13)20-16(22)21-19-9-10-8-11(23(24)25)6-7-14(10)26-15(17)18/h2-9,15H,1H3,(H,20,21)/b19-9-
InChIKeyHOGNZVZTZCTNNN-OCKHKDLRSA-N
XLogP3.53
TPSA94.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.53
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

N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2311769
N-(benzylideneamino)-1-methylbenzimidazol-2-amine
CID 589673
1-[2-(difluoromethoxy)-5-nitrophenyl]-N-pyridin-4-ylmethanimine
CID 21178302
2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135800428
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(Z)-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136878186
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1347731
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 4840051
2-bromo-6-methoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031249

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine?
The IUPAC name of N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine (CID 6298016) is N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine?
The canonical SMILES for N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine is Cn1c(N/N=C\c2cc([N+](=O)[O-])ccc2OC(F)F)nc2ccccc21.
What is the InChIKey of N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine?
The InChIKey is HOGNZVZTZCTNNN-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-22-13-5-3-2-4-12(13)20-16(22)21-19-9-10-8-11(23(24)25)6-7-14(10)26-15(17)18/h2-9,15H,1H3,(H,20,21)/b19-9-.
What are the key properties of N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine?
N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine has a molecular weight of 361.31 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 6298016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).