4-chloro-2-isocyano-1-nitrobenzene

C7H3ClN2O2 — CID 59763197

IUPAC4-chloro-2-isocyano-1-nitrobenzene
SMILES[C-]#[N+]c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4H
InChIKeyHEKDFYZZXCMQMS-UHFFFAOYSA-N
MW182.57 g/mol
LogP2.80
Rot. Bonds1

About 4-chloro-2-isocyano-1-nitrobenzene

4-chloro-2-isocyano-1-nitrobenzene (PubChem CID 59763197) has the molecular formula C7H3ClN2O2 and a molecular weight of 182.57 g/mol. Its IUPAC name is 4-chloro-2-isocyano-1-nitrobenzene.

Molecular Properties

Compound Name4-chloro-2-isocyano-1-nitrobenzene
PubChem CID59763197
Molecular FormulaC7H3ClN2O2
Molecular Weight182.57 g/mol
Exact Mass181.99
IUPAC Name4-chloro-2-isocyano-1-nitrobenzene
SMILES[C-]#[N+]c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H3ClN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4H
InChIKeyHEKDFYZZXCMQMS-UHFFFAOYSA-N
XLogP2.80
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

CID 58762875
CID 58762875
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
CID 58697900
CID 58697900
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
N-bromo-5-chloro-2-nitroaniline
CID 150892624
4-chloro-2-isocyanobenzaldehyde
CID 167377551
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-(5-chloro-2-nitrophenyl)cyclopropan-1-amine
CID 130545850
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-isocyano-1-nitrobenzene?
The IUPAC name of 4-chloro-2-isocyano-1-nitrobenzene (CID 59763197) is 4-chloro-2-isocyano-1-nitrobenzene.
What is the SMILES notation for 4-chloro-2-isocyano-1-nitrobenzene?
The canonical SMILES for 4-chloro-2-isocyano-1-nitrobenzene is [C-]#[N+]c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-isocyano-1-nitrobenzene?
The InChIKey is HEKDFYZZXCMQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4H.
What are the key properties of 4-chloro-2-isocyano-1-nitrobenzene?
4-chloro-2-isocyano-1-nitrobenzene has a molecular weight of 182.57 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-isocyano-1-nitrobenzene is sourced from PubChem (CID 59763197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).