2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal

C16H9Cl2N3O4 — CID 4136963

IUPAC2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
SMILESO=CC(=CNc1ccc(Cl)cc1[N+](=O)[O-])c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9Cl2N3O4/c17-10-2-4-15-13(5-10)20-16(25-15)9(8-22)7-19-12-3-1-11(18)6-14(12)21(23)24/h1-8,19H
InChIKeyFTEFWFNPMCDRLB-UHFFFAOYSA-N
MW378.17 g/mol
LogP4.69
Rot. Bonds5

About 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal

2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal (PubChem CID 4136963) has the molecular formula C16H9Cl2N3O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
PubChem CID4136963
Molecular FormulaC16H9Cl2N3O4
Molecular Weight378.17 g/mol
Exact Mass377.00
IUPAC Name2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
SMILESO=CC(=CNc1ccc(Cl)cc1[N+](=O)[O-])c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9Cl2N3O4/c17-10-2-4-15-13(5-10)20-16(25-15)9(8-22)7-19-12-3-1-11(18)6-14(12)21(23)24/h1-8,19H
InChIKeyFTEFWFNPMCDRLB-UHFFFAOYSA-N
XLogP4.69
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 3625938
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(pyridin-2-ylamino)prop-2-enal
CID 4132007
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 5182519
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 4186655
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 4126791

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal?
The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal (CID 4136963) is 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal.
What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal?
The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal is O=CC(=CNc1ccc(Cl)cc1[N+](=O)[O-])c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal?
The InChIKey is FTEFWFNPMCDRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O4/c17-10-2-4-15-13(5-10)20-16(25-15)9(8-22)7-19-12-3-1-11(18)6-14(12)21(23)24/h1-8,19H.
What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal?
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal has a molecular weight of 378.17 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal is sourced from PubChem (CID 4136963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).