N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide

C11H12N2O3 — CID 13175475

IUPACN-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H12N2O3/c1-3-11(14)12-7-9-6-10(13(15)16)5-4-8(9)2/h3-6H,1,7H2,2H3,(H,12,14)
InChIKeySFDJLBYSCVPJAN-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.71
Rot. Bonds4

About N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide

N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide (PubChem CID 13175475) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
PubChem CID13175475
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC NameN-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H12N2O3/c1-3-11(14)12-7-9-6-10(13(15)16)5-4-8(9)2/h3-6H,1,7H2,2H3,(H,12,14)
InChIKeySFDJLBYSCVPJAN-UHFFFAOYSA-N
XLogP1.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate
CID 3008029
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde
CID 142404742
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide (CID 13175475) is N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide is C=CC(=O)NCc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is SFDJLBYSCVPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-11(14)12-7-9-6-10(13(15)16)5-4-8(9)2/h3-6H,1,7H2,2H3,(H,12,14).
What are the key properties of N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide?
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 220.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 13175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).