(3-nitrophenyl) 3-methyl-2-nitrobenzoate

C14H10N2O6 — CID 7926062

IUPAC(3-nitrophenyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6/c1-9-4-2-7-12(13(9)16(20)21)14(17)22-11-6-3-5-10(8-11)15(18)19/h2-8H,1H3
InChIKeyUAILPCWLUAJZQQ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.03
Rot. Bonds4

About (3-nitrophenyl) 3-methyl-2-nitrobenzoate

(3-nitrophenyl) 3-methyl-2-nitrobenzoate (PubChem CID 7926062) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is (3-nitrophenyl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 3-methyl-2-nitrobenzoate
PubChem CID7926062
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Name(3-nitrophenyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O6/c1-9-4-2-7-12(13(9)16(20)21)14(17)22-11-6-3-5-10(8-11)15(18)19/h2-8H,1H3
InChIKeyUAILPCWLUAJZQQ-UHFFFAOYSA-N
XLogP3.03
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
bis(3-nitrophenyl) hexanedioate
CID 139641795
O-(3-nitrophenyl) carbamothioate
CID 56992342
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
silver 3-methyl-2-nitrobenzoate
CID 162078770
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
CID 7919944
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (3-nitrophenyl) 3-methyl-2-nitrobenzoate (CID 7926062) is (3-nitrophenyl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (3-nitrophenyl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (3-nitrophenyl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of (3-nitrophenyl) 3-methyl-2-nitrobenzoate?
The InChIKey is UAILPCWLUAJZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c1-9-4-2-7-12(13(9)16(20)21)14(17)22-11-6-3-5-10(8-11)15(18)19/h2-8H,1H3.
What are the key properties of (3-nitrophenyl) 3-methyl-2-nitrobenzoate?
(3-nitrophenyl) 3-methyl-2-nitrobenzoate has a molecular weight of 302.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7926062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).