[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid

C15H10FN4O3- — CID 54715713

IUPAC[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(/C(=N\[O-])c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C15H11FN4O3/c16-10-4-1-8(2-5-10)13(20-23)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,23H,(H,21,22)(H2,17,18,19)/p-1/b20-13-
InChIKeyJVYJKPXBVMKPMB-MOSHPQCFSA-M
MW313.27 g/mol
LogP3.13
Rot. Bonds3

About [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid

[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 54715713) has the molecular formula C15H10FN4O3- and a molecular weight of 313.27 g/mol. Its IUPAC name is [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID54715713
Molecular FormulaC15H10FN4O3-
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(/C(=N\[O-])c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C15H11FN4O3/c16-10-4-1-8(2-5-10)13(20-23)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,23H,(H,21,22)(H2,17,18,19)/p-1/b20-13-
InChIKeyJVYJKPXBVMKPMB-MOSHPQCFSA-M
XLogP3.13
TPSA113.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-[(4-fluorophenyl)-hydroxymethyl]-1H-benzimidazol-2-yl]carbamic acid
CID 19105251
[6-[amino-(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;dihydrochloride
CID 67842381
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
[6-[(Z)-prop-1-enyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 70609051
[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67376754
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
[6-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67736355
[6-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-yl]carbamic acid;hydrochloride
CID 67736317
[6-[4-(phenylcarbamoylamino)phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 22022416
methyl 2-[(3-methylbenzoyl)amino]-3H-benzimidazole-5-carboxylate
CID 169214807
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)benzamide
CID 72721823

Frequently Asked Questions

What is the IUPAC name of [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid (CID 54715713) is [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(/C(=N\[O-])c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is JVYJKPXBVMKPMB-MOSHPQCFSA-M. The full InChI is InChI=1S/C15H11FN4O3/c16-10-4-1-8(2-5-10)13(20-23)9-3-6-11-12(7-9)18-14(17-11)19-15(21)22/h1-7,23H,(H,21,22)(H2,17,18,19)/p-1/b20-13-.
What are the key properties of [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 313.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(Z)-C-(4-fluorophenyl)-N-oxidocarbonimidoyl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 54715713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).