N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C18H12BrN3O5 — CID 135606510

IUPACN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIInChI=1S/C18H12BrN3O5/c19-14-5-10(6-15(17(14)24)22(26)27)9-20-21-18(25)13-7-11-3-1-2-4-12(11)8-16(13)23/h1-9,23-24H,(H,21,25)/b20-9+
InChIKeyRKXJNIVWSQNKEB-AWQFTUOYSA-N
MW430.21 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 135606510) has the molecular formula C18H12BrN3O5 and a molecular weight of 430.21 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID135606510
Molecular FormulaC18H12BrN3O5
Molecular Weight430.21 g/mol
Exact Mass429.00
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIInChI=1S/C18H12BrN3O5/c19-14-5-10(6-15(17(14)24)22(26)27)9-20-21-18(25)13-7-11-3-1-2-4-12(11)8-16(13)23/h1-9,23-24H,(H,21,25)/b20-9+
InChIKeyRKXJNIVWSQNKEB-AWQFTUOYSA-N
XLogP3.69
TPSA125.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_acyl_naphthol(22)', '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

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
3-hydroxy-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 146510329
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
3-hydroxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3883204
3-hydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6870532
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-nitrobenzamide
CID 137021200
N-[(3,5-difluorophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6736315
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 135606510) is N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2ccccc2cc1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is RKXJNIVWSQNKEB-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H12BrN3O5/c19-14-5-10(6-15(17(14)24)22(26)27)9-20-21-18(25)13-7-11-3-1-2-4-12(11)8-16(13)23/h1-9,23-24H,(H,21,25)/b20-9+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 430.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 135606510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).