N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine

C14H10N4O3 — CID 122707156

IUPACN-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc(/C=N\Nc2nc3ccccc3o2)c1
InChIInChI=1S/C14H10N4O3/c19-18(20)11-5-3-4-10(8-11)9-15-17-14-16-12-6-1-2-7-13(12)21-14/h1-9H,(H,16,17)/b15-9-
InChIKeyLCYSIDYYYXMXNT-DHDCSXOGSA-N
MW282.26 g/mol
LogP3.18
Rot. Bonds4

About N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine

N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine (PubChem CID 122707156) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
PubChem CID122707156
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC NameN-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc(/C=N\Nc2nc3ccccc3o2)c1
InChIInChI=1S/C14H10N4O3/c19-18(20)11-5-3-4-10(8-11)9-15-17-14-16-12-6-1-2-7-13(12)21-14/h1-9H,(H,16,17)/b15-9-
InChIKeyLCYSIDYYYXMXNT-DHDCSXOGSA-N
XLogP3.18
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
CID 137165787
N-[(Z)-(4-bromophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6243908
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707158
N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 3111005
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6164765
N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
CID 11646656
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine (CID 122707156) is N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc(/C=N\Nc2nc3ccccc3o2)c1.
What is the InChIKey of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine?
The InChIKey is LCYSIDYYYXMXNT-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-18(20)11-5-3-4-10(8-11)9-15-17-14-16-12-6-1-2-7-13(12)21-14/h1-9H,(H,16,17)/b15-9-.
What are the key properties of N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine?
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine has a molecular weight of 282.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 122707156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).