2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline

C13H16N2O2 — CID 11379268

IUPAC2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O2/c1-4-8-14(9-5-2)13-7-6-12(15(16)17)10-11(13)3/h4-7,10H,1-2,8-9H2,3H3
InChIKeyMCVVPONXWXBMSI-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.08
Rot. Bonds6

About 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline

2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline (PubChem CID 11379268) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
PubChem CID11379268
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O2/c1-4-8-14(9-5-2)13-7-6-12(15(16)17)10-11(13)3/h4-7,10H,1-2,8-9H2,3H3
InChIKeyMCVVPONXWXBMSI-UHFFFAOYSA-N
XLogP3.08
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline?
The IUPAC name of 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline (CID 11379268) is 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline.
What is the SMILES notation for 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline?
The canonical SMILES for 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline is C=CCN(CC=C)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline?
The InChIKey is MCVVPONXWXBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-8-14(9-5-2)13-7-6-12(15(16)17)10-11(13)3/h4-7,10H,1-2,8-9H2,3H3.
What are the key properties of 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline?
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline has a molecular weight of 232.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline is sourced from PubChem (CID 11379268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).