(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid

C10H8ClNO4 — CID 170873125

IUPAC(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8ClNO4/c1-6(10(13)14)5-7-8(11)3-2-4-9(7)12(15)16/h2-5H,1H3,(H,13,14)/b6-5+
InChIKeyNVRLHQSFNPQWHJ-AATRIKPKSA-N
MW241.63 g/mol
LogP2.74
Rot. Bonds3

About (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid (PubChem CID 170873125) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
PubChem CID170873125
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H8ClNO4/c1-6(10(13)14)5-7-8(11)3-2-4-9(7)12(15)16/h2-5H,1H3,(H,13,14)/b6-5+
InChIKeyNVRLHQSFNPQWHJ-AATRIKPKSA-N
XLogP2.74
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 52.74
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

3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-chloro-6-nitrobenzoic acid
CID 170923318
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
(Z)-3-(2,6-dichlorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 92909271
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-1-chloro-3-nitrobenzene
CID 101388082
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid (CID 170873125) is (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid?
The InChIKey is NVRLHQSFNPQWHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-6(10(13)14)5-7-8(11)3-2-4-9(7)12(15)16/h2-5H,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid has a molecular weight of 241.63 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).