1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea

C12H15Cl3N4O3 — CID 46494814

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O3/c1-7-6-8(19(21)22)4-5-9(7)16-10(12(13,14)15)17-11(20)18(2)3/h4-6,10,16H,1-3H3,(H,17,20)
InChIKeyMSVVQCCNJOWJFE-UHFFFAOYSA-N
MW369.64 g/mol
LogP3.28
Rot. Bonds4

About 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea (PubChem CID 46494814) has the molecular formula C12H15Cl3N4O3 and a molecular weight of 369.64 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
PubChem CID46494814
Molecular FormulaC12H15Cl3N4O3
Molecular Weight369.64 g/mol
Exact Mass368.02
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4O3/c1-7-6-8(19(21)22)4-5-9(7)16-10(12(13,14)15)17-11(20)18(2)3/h4-6,10,16H,1-3H3,(H,17,20)
InChIKeyMSVVQCCNJOWJFE-UHFFFAOYSA-N
XLogP3.28
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
CID 7064886
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
CID 34316646
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
CID 1105165
N-chloro-2-methyl-4-nitroaniline
CID 134879883
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
2-(2-methyl-4-nitroanilino)-N-(2-methylpropyl)propanamide
CID 115573864
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea (CID 46494814) is 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea is Cc1cc([N+](=O)[O-])ccc1NC(NC(=O)N(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea?
The InChIKey is MSVVQCCNJOWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N4O3/c1-7-6-8(19(21)22)4-5-9(7)16-10(12(13,14)15)17-11(20)18(2)3/h4-6,10,16H,1-3H3,(H,17,20).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea has a molecular weight of 369.64 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea is sourced from PubChem (CID 46494814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).