4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene

C18H18N4O2 — CID 157226173

IUPAC4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
SMILES[C-]#[N+]C(C)c1ccc(N)cc1.[C-]#[N+]C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O2.C9H10N2/c1-7(10-2)8-3-5-9(6-4-8)11(12)13;1-7(11-2)8-3-5-9(10)6-4-8/h3-7H,1H3;3-7H,10H2,1H3
InChIKeyATOFQRFDJNILFO-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.82
Rot. Bonds3

About 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene

4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene (PubChem CID 157226173) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene.

Molecular Properties

Compound Name4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
PubChem CID157226173
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
SMILES[C-]#[N+]C(C)c1ccc(N)cc1.[C-]#[N+]C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O2.C9H10N2/c1-7(10-2)8-3-5-9(6-4-8)11(12)13;1-7(11-2)8-3-5-9(10)6-4-8/h3-7H,1H3;3-7H,10H2,1H3
InChIKeyATOFQRFDJNILFO-UHFFFAOYSA-N
XLogP4.82
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
4-amino-N,N-di(propan-2-yl)benzenesulfonamide;4-nitro-N,N-di(propan-2-yl)benzenesulfonamide
CID 163672209
arsoric acid;tris(4-nitroaniline)
CID 175201940
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
4-nitroaniline;perchloric acid
CID 86177986
azane;formic acid;4-nitroaniline
CID 175013455
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene?
The IUPAC name of 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene (CID 157226173) is 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene.
What is the SMILES notation for 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene?
The canonical SMILES for 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene is [C-]#[N+]C(C)c1ccc(N)cc1.[C-]#[N+]C(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene?
The InChIKey is ATOFQRFDJNILFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C9H10N2/c1-7(10-2)8-3-5-9(6-4-8)11(12)13;1-7(11-2)8-3-5-9(10)6-4-8/h3-7H,1H3;3-7H,10H2,1H3.
What are the key properties of 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene?
4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene has a molecular weight of 322.37 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene is sourced from PubChem (CID 157226173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).