2-chloro-3-(2-nitrophenoxy)butanediamide

C10H10ClN3O5 — CID 91035511

IUPAC2-chloro-3-(2-nitrophenoxy)butanediamide
SMILESNC(=O)C(Cl)C(Oc1ccccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H10ClN3O5/c11-7(9(12)15)8(10(13)16)19-6-4-2-1-3-5(6)14(17)18/h1-4,7-8H,(H2,12,15)(H2,13,16)
InChIKeyWLOIBEJGTKTTGC-UHFFFAOYSA-N
MW287.66 g/mol
LogP-0.08
Rot. Bonds6

About 2-chloro-3-(2-nitrophenoxy)butanediamide

2-chloro-3-(2-nitrophenoxy)butanediamide (PubChem CID 91035511) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-chloro-3-(2-nitrophenoxy)butanediamide.

Molecular Properties

Compound Name2-chloro-3-(2-nitrophenoxy)butanediamide
PubChem CID91035511
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Name2-chloro-3-(2-nitrophenoxy)butanediamide
SMILESNC(=O)C(Cl)C(Oc1ccccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H10ClN3O5/c11-7(9(12)15)8(10(13)16)19-6-4-2-1-3-5(6)14(17)18/h1-4,7-8H,(H2,12,15)(H2,13,16)
InChIKeyWLOIBEJGTKTTGC-UHFFFAOYSA-N
XLogP-0.08
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
1-(difluoromethoxy)-2-nitrobenzene;2-nitrophenol
CID 141028739
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
2-(2-nitrophenoxy)butanehydrazide
CID 54792980
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432
ethoxy (2-nitrophenyl) carbonate
CID 88781671
2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]benzamide
CID 9205343
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
3-methoxy-2-(2-nitrophenoxy)propanehydrazide
CID 103229219
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-nitrophenoxy)butanediamide?
The IUPAC name of 2-chloro-3-(2-nitrophenoxy)butanediamide (CID 91035511) is 2-chloro-3-(2-nitrophenoxy)butanediamide.
What is the SMILES notation for 2-chloro-3-(2-nitrophenoxy)butanediamide?
The canonical SMILES for 2-chloro-3-(2-nitrophenoxy)butanediamide is NC(=O)C(Cl)C(Oc1ccccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-chloro-3-(2-nitrophenoxy)butanediamide?
The InChIKey is WLOIBEJGTKTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c11-7(9(12)15)8(10(13)16)19-6-4-2-1-3-5(6)14(17)18/h1-4,7-8H,(H2,12,15)(H2,13,16).
What are the key properties of 2-chloro-3-(2-nitrophenoxy)butanediamide?
2-chloro-3-(2-nitrophenoxy)butanediamide has a molecular weight of 287.66 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-nitrophenoxy)butanediamide is sourced from PubChem (CID 91035511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).