2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid

C14H11NO4 — CID 70217012

IUPAC2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
SMILESCC(=Cc1c([N+](=O)[O-])ccc2ccccc12)C(=O)O
InChIInChI=1S/C14H11NO4/c1-9(14(16)17)8-12-11-5-3-2-4-10(11)6-7-13(12)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyLSAWHNGTFZXURQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.24
Rot. Bonds3

About 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid

2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid (PubChem CID 70217012) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
PubChem CID70217012
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
SMILESCC(=Cc1c([N+](=O)[O-])ccc2ccccc12)C(=O)O
InChIInChI=1S/C14H11NO4/c1-9(14(16)17)8-12-11-5-3-2-4-10(11)6-7-13(12)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyLSAWHNGTFZXURQ-UHFFFAOYSA-N
XLogP3.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306
acetic acid;1-nitronaphthalen-2-amine
CID 22097140
1-ethoxy-2-nitronaphthalene
CID 15811705
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
1-methoxy-2-nitronaphthalene
CID 10899709
(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782
zinc;2-methylprop-2-enoate;2-nitronaphthalene-1-carboxylate
CID 22987460
(E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enamide
CID 142635275
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid (CID 70217012) is 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid is CC(=Cc1c([N+](=O)[O-])ccc2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is LSAWHNGTFZXURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9(14(16)17)8-12-11-5-3-2-4-10(11)6-7-13(12)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid?
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 70217012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).