4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine

C14H10ClN3O4 — CID 139785838

IUPAC4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1nc2c(Cl)cccc2o1
InChIInChI=1S/C14H10ClN3O4/c1-21-11-6-5-8(18(19)20)7-10(11)16-14-17-13-9(15)3-2-4-12(13)22-14/h2-7H,1H3,(H,16,17)
InChIKeyDXYQHZCOMKPIFH-UHFFFAOYSA-N
MW319.70 g/mol
LogP4.14
Rot. Bonds4

About 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine

4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine (PubChem CID 139785838) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine
PubChem CID139785838
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1nc2c(Cl)cccc2o1
InChIInChI=1S/C14H10ClN3O4/c1-21-11-6-5-8(18(19)20)7-10(11)16-14-17-13-9(15)3-2-4-12(13)22-14/h2-7H,1H3,(H,16,17)
InChIKeyDXYQHZCOMKPIFH-UHFFFAOYSA-N
XLogP4.14
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2-methoxy-5-nitrophenyl)pyridine-2-carboxamide
CID 62240083
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
CID 2792400
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
2-(3,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 84552904
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147
5-methoxy-N-(2-methoxyphenyl)-3-nitroacridin-9-amine
CID 10499695
[2-chloro-6-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 61031935
6-chloro-N-(2-methoxy-5-nitrophenyl)pyrazine-2-carboxamide
CID 107260793
2-chloro-N-(2-methoxy-5-nitrophenyl)furan-3-carboxamide
CID 106685355
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine (CID 139785838) is 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine is COc1ccc([N+](=O)[O-])cc1Nc1nc2c(Cl)cccc2o1.
What is the InChIKey of 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine?
The InChIKey is DXYQHZCOMKPIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-21-11-6-5-8(18(19)20)7-10(11)16-14-17-13-9(15)3-2-4-12(13)22-14/h2-7H,1H3,(H,16,17).
What are the key properties of 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine?
4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine has a molecular weight of 319.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methoxy-5-nitrophenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 139785838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).