(2-nitrophenyl)-phenylmethanone;pentanal

C18H19NO4 — CID 174293543

IUPAC(2-nitrophenyl)-phenylmethanone;pentanal
SMILESCCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C5H10O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6/h1-9H;5H,2-4H2,1H3
InChIKeyIDRHJXAVOHPTKR-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.20
Rot. Bonds6

About (2-nitrophenyl)-phenylmethanone;pentanal

(2-nitrophenyl)-phenylmethanone;pentanal (PubChem CID 174293543) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2-nitrophenyl)-phenylmethanone;pentanal.

Molecular Properties

Compound Name(2-nitrophenyl)-phenylmethanone;pentanal
PubChem CID174293543
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2-nitrophenyl)-phenylmethanone;pentanal
SMILESCCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C5H10O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6/h1-9H;5H,2-4H2,1H3
InChIKeyIDRHJXAVOHPTKR-UHFFFAOYSA-N
XLogP4.20
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

hexanal;(2-nitrophenyl)-phenylmethanone
CID 174285873
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-phenylmethanone;pentanal?
The IUPAC name of (2-nitrophenyl)-phenylmethanone;pentanal (CID 174293543) is (2-nitrophenyl)-phenylmethanone;pentanal.
What is the SMILES notation for (2-nitrophenyl)-phenylmethanone;pentanal?
The canonical SMILES for (2-nitrophenyl)-phenylmethanone;pentanal is CCCCC=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-phenylmethanone;pentanal?
The InChIKey is IDRHJXAVOHPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C5H10O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-3-4-5-6/h1-9H;5H,2-4H2,1H3.
What are the key properties of (2-nitrophenyl)-phenylmethanone;pentanal?
(2-nitrophenyl)-phenylmethanone;pentanal has a molecular weight of 313.35 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-phenylmethanone;pentanal is sourced from PubChem (CID 174293543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).