N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline

C12H14N2O3 — CID 62064727

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCC=CO2)cc1
InChIInChI=1S/C12H14N2O3/c15-14(16)11-6-4-10(5-7-11)13-9-12-3-1-2-8-17-12/h2,4-8,12-13H,1,3,9H2
InChIKeyZPGTVDFZHMXGNP-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.70
Rot. Bonds4

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline (PubChem CID 62064727) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
PubChem CID62064727
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCC=CO2)cc1
InChIInChI=1S/C12H14N2O3/c15-14(16)11-6-4-10(5-7-11)13-9-12-3-1-2-8-17-12/h2,4-8,12-13H,1,3,9H2
InChIKeyZPGTVDFZHMXGNP-UHFFFAOYSA-N
XLogP2.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.70
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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 62504015
N-(3,4-dihydro-2H-pyran-2-ylmethyl)thiophen-3-amine
CID 66350323
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
CID 104757629
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(1H-pyrazol-5-yl)aniline
CID 62064732
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
CID 62065988
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-ethylpyridin-2-one
CID 62064416
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylisoindole-1,3-dione
CID 62064873
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline (CID 62064727) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2CCC=CO2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline?
The InChIKey is ZPGTVDFZHMXGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-14(16)11-6-4-10(5-7-11)13-9-12-3-1-2-8-17-12/h2,4-8,12-13H,1,3,9H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline has a molecular weight of 234.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 62064727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).