(4-nitrophenyl)methyl naphthalene-2-carboxylate

C18H13NO4 — CID 2507538

IUPAC(4-nitrophenyl)methyl naphthalene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO4/c20-18(16-8-7-14-3-1-2-4-15(14)11-16)23-12-13-5-9-17(10-6-13)19(21)22/h1-11H,12H2
InChIKeyWEODIILOERZZCK-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.11
Rot. Bonds4

About (4-nitrophenyl)methyl naphthalene-2-carboxylate

(4-nitrophenyl)methyl naphthalene-2-carboxylate (PubChem CID 2507538) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl naphthalene-2-carboxylate
PubChem CID2507538
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(4-nitrophenyl)methyl naphthalene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
InChIInChI=1S/C18H13NO4/c20-18(16-8-7-14-3-1-2-4-15(14)11-16)23-12-13-5-9-17(10-6-13)19(21)22/h1-11H,12H2
InChIKeyWEODIILOERZZCK-UHFFFAOYSA-N
XLogP4.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl naphthalene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl naphthalene-2-carboxylate (CID 2507538) is (4-nitrophenyl)methyl naphthalene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl naphthalene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl naphthalene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1.
What is the InChIKey of (4-nitrophenyl)methyl naphthalene-2-carboxylate?
The InChIKey is WEODIILOERZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(16-8-7-14-3-1-2-4-15(14)11-16)23-12-13-5-9-17(10-6-13)19(21)22/h1-11H,12H2.
What are the key properties of (4-nitrophenyl)methyl naphthalene-2-carboxylate?
(4-nitrophenyl)methyl naphthalene-2-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl naphthalene-2-carboxylate is sourced from PubChem (CID 2507538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).