N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide

C19H15N3O4 — CID 135716656

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O4/c1-12-6-7-14(10-17(12)22(25)26)19(24)21-20-11-16-15-5-3-2-4-13(15)8-9-18(16)23/h2-11,23H,1H3,(H,21,24)/b20-11+
InChIKeyAGHPXXSOIHLBEL-RGVLZGJSSA-N
MW349.35 g/mol
LogP3.53
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 135716656) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID135716656
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N3O4/c1-12-6-7-14(10-17(12)22(25)26)19(24)21-20-11-16-15-5-3-2-4-13(15)8-9-18(16)23/h2-11,23H,1H3,(H,21,24)/b20-11+
InChIKeyAGHPXXSOIHLBEL-RGVLZGJSSA-N
XLogP3.53
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methylbenzamide
CID 137122870
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[(4-nitrobenzoyl)amino]benzamide
CID 135567648
4-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135400287
N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide
CID 3406553
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
4-acetamido-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 966653
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938
4-(dimethylamino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136737019
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-phenylbenzamide
CID 135472549
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135578967
3-fluoro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135837487

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide (CID 135716656) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is AGHPXXSOIHLBEL-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-12-6-7-14(10-17(12)22(25)26)19(24)21-20-11-16-15-5-3-2-4-13(15)8-9-18(16)23/h2-11,23H,1H3,(H,21,24)/b20-11+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 349.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 135716656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).