2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide

C17H17BrN4O4 — CID 135679122

IUPAC2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17BrN4O4/c1-2-15(20-13-5-3-12(18)4-6-13)17(24)21-19-10-11-9-14(22(25)26)7-8-16(11)23/h3-10,15,20,23H,2H2,1H3,(H,21,24)/b19-10+
InChIKeySYARYEUZWXKMQW-VXLYETTFSA-N
MW421.25 g/mol
LogP3.40
Rot. Bonds7

About 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide

2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide (PubChem CID 135679122) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
PubChem CID135679122
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC Name2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H17BrN4O4/c1-2-15(20-13-5-3-12(18)4-6-13)17(24)21-19-10-11-9-14(22(25)26)7-8-16(11)23/h3-10,15,20,23H,2H2,1H3,(H,21,24)/b19-10+
InChIKeySYARYEUZWXKMQW-VXLYETTFSA-N
XLogP3.40
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135957595
N-[(2S)-1-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 135479231
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 137231638
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
CID 135567832
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide (CID 135679122) is 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide is CCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide?
The InChIKey is SYARYEUZWXKMQW-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-2-15(20-13-5-3-12(18)4-6-13)17(24)21-19-10-11-9-14(22(25)26)7-8-16(11)23/h3-10,15,20,23H,2H2,1H3,(H,21,24)/b19-10+.
What are the key properties of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide?
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide has a molecular weight of 421.25 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 135679122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).