2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide

C21H16BrN5O6 — CID 126352231

IUPAC2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN5O6/c22-15-3-5-16(6-4-15)23-13-21(28)25-24-12-14-1-8-18(9-2-14)33-20-10-7-17(26(29)30)11-19(20)27(31)32/h1-12,23H,13H2,(H,25,28)/b24-12-
InChIKeyKAVYPNFVVBSYCA-MSXFZWOLSA-N
MW514.29 g/mol
LogP4.62
Rot. Bonds9

About 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide (PubChem CID 126352231) has the molecular formula C21H16BrN5O6 and a molecular weight of 514.29 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
PubChem CID126352231
Molecular FormulaC21H16BrN5O6
Molecular Weight514.29 g/mol
Exact Mass513.03
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN5O6/c22-15-3-5-16(6-4-15)23-13-21(28)25-24-12-14-1-8-18(9-2-14)33-20-10-7-17(26(29)30)11-19(20)27(31)32/h1-12,23H,13H2,(H,25,28)/b24-12-
InChIKeyKAVYPNFVVBSYCA-MSXFZWOLSA-N
XLogP4.62
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.29
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126361155
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-(4-methylanilino)acetamide
CID 41285235
2-(2,4-dimethylphenyl)-N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 99944561
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389209
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide (CID 126352231) is 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide is O=C(CNc1ccc(Br)cc1)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide?
The InChIKey is KAVYPNFVVBSYCA-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H16BrN5O6/c22-15-3-5-16(6-4-15)23-13-21(28)25-24-12-14-1-8-18(9-2-14)33-20-10-7-17(26(29)30)11-19(20)27(31)32/h1-12,23H,13H2,(H,25,28)/b24-12-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide has a molecular weight of 514.29 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126352231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).