2-chloro-1-(dimethoxymethyl)-4-nitrobenzene

C9H10ClNO4 — CID 163821050

IUPAC2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
SMILESCOC(OC)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO4/c1-14-9(15-2)7-4-3-6(11(12)13)5-8(7)10/h3-5,9H,1-2H3
InChIKeyNVLHHIACEJEWNR-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.54
Rot. Bonds4

About 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene

2-chloro-1-(dimethoxymethyl)-4-nitrobenzene (PubChem CID 163821050) has the molecular formula C9H10ClNO4 and a molecular weight of 231.64 g/mol. Its IUPAC name is 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
PubChem CID163821050
Molecular FormulaC9H10ClNO4
Molecular Weight231.64 g/mol
Exact Mass231.03
IUPAC Name2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
SMILESCOC(OC)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClNO4/c1-14-9(15-2)7-4-3-6(11(12)13)5-8(7)10/h3-5,9H,1-2H3
InChIKeyNVLHHIACEJEWNR-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
CID 3334930
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
CID 130043369
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
N,2-dichloro-4-nitroaniline
CID 57242965
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene (CID 163821050) is 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene is COC(OC)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene?
The InChIKey is NVLHHIACEJEWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-14-9(15-2)7-4-3-6(11(12)13)5-8(7)10/h3-5,9H,1-2H3.
What are the key properties of 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene?
2-chloro-1-(dimethoxymethyl)-4-nitrobenzene has a molecular weight of 231.64 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(dimethoxymethyl)-4-nitrobenzene is sourced from PubChem (CID 163821050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).