1-methyl-2-nitrobenzene;prop-2-enoic acid

C10H11NO4 — CID 159952950

IUPAC1-methyl-2-nitrobenzene;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2.C3H4O2/c1-6-4-2-3-5-7(6)8(9)10;1-2-3(4)5/h2-5H,1H3;2H,1H2,(H,4,5)
InChIKeyOCIQGACXUHGUHF-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.16
Rot. Bonds2

About 1-methyl-2-nitrobenzene;prop-2-enoic acid

1-methyl-2-nitrobenzene;prop-2-enoic acid (PubChem CID 159952950) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-methyl-2-nitrobenzene;prop-2-enoic acid.

Molecular Properties

Compound Name1-methyl-2-nitrobenzene;prop-2-enoic acid
PubChem CID159952950
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name1-methyl-2-nitrobenzene;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2.C3H4O2/c1-6-4-2-3-5-7(6)8(9)10;1-2-3(4)5/h2-5H,1H3;2H,1H2,(H,4,5)
InChIKeyOCIQGACXUHGUHF-UHFFFAOYSA-N
XLogP2.16
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.16
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

prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
1,7-dinitroperylene;bis(prop-2-enoic acid)
CID 175303481
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
2-[benzyl(prop-2-enyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 47077907
4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
CID 70083611
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
benzene;2-nitrobenzoic acid
CID 19891435
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitrobenzene;prop-2-enoic acid?
The IUPAC name of 1-methyl-2-nitrobenzene;prop-2-enoic acid (CID 159952950) is 1-methyl-2-nitrobenzene;prop-2-enoic acid.
What is the SMILES notation for 1-methyl-2-nitrobenzene;prop-2-enoic acid?
The canonical SMILES for 1-methyl-2-nitrobenzene;prop-2-enoic acid is C=CC(=O)O.Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitrobenzene;prop-2-enoic acid?
The InChIKey is OCIQGACXUHGUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C3H4O2/c1-6-4-2-3-5-7(6)8(9)10;1-2-3(4)5/h2-5H,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-methyl-2-nitrobenzene;prop-2-enoic acid?
1-methyl-2-nitrobenzene;prop-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitrobenzene;prop-2-enoic acid is sourced from PubChem (CID 159952950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).