carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride

C14H12ClNO6 — CID 175319577

IUPACcarbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
SMILESCl.O=C(O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.CH2O3.ClH/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4;/h1-9H;(H2,2,3,4);1H
InChIKeyJQLRXNFJBXPHQL-UHFFFAOYSA-N
MW325.70 g/mol
LogP3.47
Rot. Bonds3

About carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride (PubChem CID 175319577) has the molecular formula C14H12ClNO6 and a molecular weight of 325.70 g/mol. Its IUPAC name is carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride.

Molecular Properties

Compound Namecarbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
PubChem CID175319577
Molecular FormulaC14H12ClNO6
Molecular Weight325.70 g/mol
Exact Mass325.04
IUPAC Namecarbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
SMILESCl.O=C(O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.CH2O3.ClH/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4;/h1-9H;(H2,2,3,4);1H
InChIKeyJQLRXNFJBXPHQL-UHFFFAOYSA-N
XLogP3.47
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
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CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
4-(4-nitrobenzoyl)benzoate
CID 6943506

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride?
The IUPAC name of carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride (CID 175319577) is carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride.
What is the SMILES notation for carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride?
The canonical SMILES for carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride is Cl.O=C(O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride?
The InChIKey is JQLRXNFJBXPHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.CH2O3.ClH/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4;/h1-9H;(H2,2,3,4);1H.
What are the key properties of carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride?
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride has a molecular weight of 325.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride is sourced from PubChem (CID 175319577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).