(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

C17H17BrN4O5 — CID 136897327

IUPAC(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C17H17BrN4O5/c1-10(20-13-5-3-12(18)4-6-13)17(24)21-19-9-11-7-14(22(25)26)8-15(27-2)16(11)23/h3-10,20,23H,1-2H3,(H,21,24)/b19-9-/t10-/m1/s1
InChIKeyPFKSJBBCAKCJBR-DWOMLUCJSA-N
MW437.25 g/mol
LogP3.02
Rot. Bonds7

About (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 136897327) has the molecular formula C17H17BrN4O5 and a molecular weight of 437.25 g/mol. Its IUPAC name is (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID136897327
Molecular FormulaC17H17BrN4O5
Molecular Weight437.25 g/mol
Exact Mass436.04
IUPAC Name(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O
InChIInChI=1S/C17H17BrN4O5/c1-10(20-13-5-3-12(18)4-6-13)17(24)21-19-9-11-7-14(22(25)26)8-15(27-2)16(11)23/h3-10,20,23H,1-2H3,(H,21,24)/b19-9-/t10-/m1/s1
InChIKeyPFKSJBBCAKCJBR-DWOMLUCJSA-N
XLogP3.02
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
CID 135567832
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135957595

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 136897327) is (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)[C@@H](C)Nc2ccc(Br)cc2)c1O.
What is the InChIKey of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is PFKSJBBCAKCJBR-DWOMLUCJSA-N. The full InChI is InChI=1S/C17H17BrN4O5/c1-10(20-13-5-3-12(18)4-6-13)17(24)21-19-9-11-7-14(22(25)26)8-15(27-2)16(11)23/h3-10,20,23H,1-2H3,(H,21,24)/b19-9-/t10-/m1/s1.
What are the key properties of (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 437.25 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 136897327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).