(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester

C10H10ClNO4 — CID 4655710

IUPACethyl 2-(4-chloro-2-nitrophenyl)acetate
SMILESCCOC(=O)CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3
InChIKeyNFTIGSHTDJWTAT-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.50
Rot. Bonds4

About (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester

(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester (PubChem CID 4655710) has the molecular formula C10H10ClNO4 and a molecular weight of 243.64 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-nitrophenyl)acetate.

Molecular Properties

Compound Name(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester
PubChem CID4655710
Molecular FormulaC10H10ClNO4
Molecular Weight243.64 g/mol
Exact Mass243.03
IUPAC Nameethyl 2-(4-chloro-2-nitrophenyl)acetate
SMILESCCOC(=O)CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3
InChIKeyNFTIGSHTDJWTAT-UHFFFAOYSA-N
XLogP2.50
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity266

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 52.50
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

Methyl 2-(2-nitrophenyl)acetate
CID 520464
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
4-Chloro-2-nitrobenzeneacetic acid
CID 271552
Ethyl 4-chloro-3-nitrobenzoate
CID 1268247
2-(5-Chloro-2-nitrophenyl)acetic acid
CID 597995
Ethyl 2-nitrophenylacetate
CID 595882
3-Chloro-2-nitrophenylacetic acid
CID 12008815
2-(2-Chloro-4-nitrophenyl)acetic acid
CID 12510588
Ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate
CID 132529906
Dimethyl 2-(4-chloro-2-nitrophenyl)malonate
CID 2727544
Ethyl 2-methyl-2-(2-nitrophenyl) propanoate
CID 15208921
(2-Chloro-6-nitrophenyl)acetic acid
CID 271550

Frequently Asked Questions

What is the IUPAC name of (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester?
The IUPAC name of (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester (CID 4655710) is ethyl 2-(4-chloro-2-nitrophenyl)acetate.
What is the SMILES notation for (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester?
The canonical SMILES for (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester is CCOC(=O)CC1=C(C=C(C=C1)Cl)[N+](=O)[O-].
What is the InChIKey of (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester?
The InChIKey is NFTIGSHTDJWTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3.
What are the key properties of (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester?
(4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester has a molecular weight of 243.64 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Chloro-2-nitro-phenyl)-acetic acid ethyl ester is sourced from PubChem (CID 4655710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).