1-[ethyl(sulfino)amino]-3-nitrobenzene

C8H10N2O4S — CID 91803110

IUPAC1-[ethyl(sulfino)amino]-3-nitrobenzene
SMILESCCN(c1cccc([N+](=O)[O-])c1)S(=O)O
InChIInChI=1S/C8H10N2O4S/c1-2-9(15(13)14)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3,(H,13,14)
InChIKeyFZMXETNQRPSBQW-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.56
Rot. Bonds4

About 1-[ethyl(sulfino)amino]-3-nitrobenzene

1-[ethyl(sulfino)amino]-3-nitrobenzene (PubChem CID 91803110) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-[ethyl(sulfino)amino]-3-nitrobenzene.

Molecular Properties

Compound Name1-[ethyl(sulfino)amino]-3-nitrobenzene
PubChem CID91803110
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name1-[ethyl(sulfino)amino]-3-nitrobenzene
SMILESCCN(c1cccc([N+](=O)[O-])c1)S(=O)O
InChIInChI=1S/C8H10N2O4S/c1-2-9(15(13)14)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3,(H,13,14)
InChIKeyFZMXETNQRPSBQW-UHFFFAOYSA-N
XLogP1.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-ethyl-3-nitro-N-[(Z)-pent-2-en-4-yn-2-yl]aniline
CID 126614867
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
N,N-dichloro-3-nitroaniline
CID 119097534
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
1-nitro-3-(3-nitrophenyl)sulfinylsulfinylbenzene
CID 154099704
CID 174796132
CID 174796132
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(sulfino)amino]-3-nitrobenzene?
The IUPAC name of 1-[ethyl(sulfino)amino]-3-nitrobenzene (CID 91803110) is 1-[ethyl(sulfino)amino]-3-nitrobenzene.
What is the SMILES notation for 1-[ethyl(sulfino)amino]-3-nitrobenzene?
The canonical SMILES for 1-[ethyl(sulfino)amino]-3-nitrobenzene is CCN(c1cccc([N+](=O)[O-])c1)S(=O)O.
What is the InChIKey of 1-[ethyl(sulfino)amino]-3-nitrobenzene?
The InChIKey is FZMXETNQRPSBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-2-9(15(13)14)7-4-3-5-8(6-7)10(11)12/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 1-[ethyl(sulfino)amino]-3-nitrobenzene?
1-[ethyl(sulfino)amino]-3-nitrobenzene has a molecular weight of 230.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(sulfino)amino]-3-nitrobenzene is sourced from PubChem (CID 91803110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).