(2-nitrophenyl)methyl naphthalene-1-carboxylate

C18H13NO4 — CID 4572796

IUPAC(2-nitrophenyl)methyl naphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(16-10-5-8-13-6-1-3-9-15(13)16)23-12-14-7-2-4-11-17(14)19(21)22/h1-11H,12H2
InChIKeyCDVDIZCHRKUDHQ-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.11
Rot. Bonds4

About (2-nitrophenyl)methyl naphthalene-1-carboxylate

(2-nitrophenyl)methyl naphthalene-1-carboxylate (PubChem CID 4572796) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2-nitrophenyl)methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl naphthalene-1-carboxylate
PubChem CID4572796
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(2-nitrophenyl)methyl naphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C18H13NO4/c20-18(16-10-5-8-13-6-1-3-9-15(13)16)23-12-14-7-2-4-11-17(14)19(21)22/h1-11H,12H2
InChIKeyCDVDIZCHRKUDHQ-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

(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
(2-fluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 1263208
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 4-oxochromene-2-carboxylate
CID 7968421
calcium;hydride;nitro naphthalene-1-carboxylate
CID 174900820
(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30209257
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl naphthalene-1-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl naphthalene-1-carboxylate (CID 4572796) is (2-nitrophenyl)methyl naphthalene-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl naphthalene-1-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl naphthalene-1-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of (2-nitrophenyl)methyl naphthalene-1-carboxylate?
The InChIKey is CDVDIZCHRKUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-18(16-10-5-8-13-6-1-3-9-15(13)16)23-12-14-7-2-4-11-17(14)19(21)22/h1-11H,12H2.
What are the key properties of (2-nitrophenyl)methyl naphthalene-1-carboxylate?
(2-nitrophenyl)methyl naphthalene-1-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 (2-nitrophenyl)methyl naphthalene-1-carboxylate is sourced from PubChem (CID 4572796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).