(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

C16H15BrN4O4 — CID 137207087

IUPAC(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](Nc1ccc(Br)cc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15BrN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/t10-/m0/s1
InChIKeyQKGUSYJTTALSEU-JTQLQIEISA-N
MW407.22 g/mol
LogP3.01
Rot. Bonds6

About (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 137207087) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID137207087
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](Nc1ccc(Br)cc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H15BrN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/t10-/m0/s1
InChIKeyQKGUSYJTTALSEU-JTQLQIEISA-N
XLogP3.01
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.01
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)-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
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide (CID 137207087) is (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is C[C@H](Nc1ccc(Br)cc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is QKGUSYJTTALSEU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-10(19-13-4-2-12(17)3-5-13)16(23)20-18-9-11-8-14(21(24)25)6-7-15(11)22/h2-10,19,22H,1H3,(H,20,23)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide?
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 407.22 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 137207087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).