(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate

C17H9Cl3N2O4 — CID 5238359

IUPAC(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1c(Cl)cc(Cl)c2ccccc12
InChIInChI=1S/C17H9Cl3N2O4/c18-12-8-14(20)16(11-4-2-1-3-10(11)12)26-17(23)21-15-6-5-9(22(24)25)7-13(15)19/h1-8H,(H,21,23)
InChIKeyQZTWBGXPEDIGMX-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.32
Rot. Bonds3

About (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate

(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate (PubChem CID 5238359) has the molecular formula C17H9Cl3N2O4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate.

Molecular Properties

Compound Name(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate
PubChem CID5238359
Molecular FormulaC17H9Cl3N2O4
Molecular Weight411.63 g/mol
Exact Mass409.96
IUPAC Name(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1c(Cl)cc(Cl)c2ccccc12
InChIInChI=1S/C17H9Cl3N2O4/c18-12-8-14(20)16(11-4-2-1-3-10(11)12)26-17(23)21-15-6-5-9(22(24)25)7-13(15)19/h1-8H,(H,21,23)
InChIKeyQZTWBGXPEDIGMX-UHFFFAOYSA-N
XLogP6.32
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
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 N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171
quinolin-8-yl N-(2-chloro-4-nitrophenyl)carbamate
CID 3325458
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
3,5-dichloro-N-(2-chloro-4-nitrophenyl)-4-ethoxybenzamide
CID 2977495

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate?
The IUPAC name of (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate (CID 5238359) is (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate.
What is the SMILES notation for (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate?
The canonical SMILES for (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Oc1c(Cl)cc(Cl)c2ccccc12.
What is the InChIKey of (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate?
The InChIKey is QZTWBGXPEDIGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O4/c18-12-8-14(20)16(11-4-2-1-3-10(11)12)26-17(23)21-15-6-5-9(22(24)25)7-13(15)19/h1-8H,(H,21,23).
What are the key properties of (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate?
(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate has a molecular weight of 411.63 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate is sourced from PubChem (CID 5238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).